Hi all,
In the siesta's manual, we can learn that the kgrid_Monkhorst_Pack is
defined by the following data block, where Mk(j,i) are integers and
dk(i) are usually either 0.0 or 0.5:
%block kgrid_Monkhorst_Pack
Mk(1,1) Mk(2,1) Mk(3,1) dk(1)
Mk(1,2) Mk(2,2) Mk(3,2) dk(2)
Mk(1,3) Mk(2,3) Mk(3,3) dk(3)
%endblock kgrid_Monkhorst_Pack
But, till now, I only have been seen that the kgrid_Monkhorst_Pack is
set by the following form:
%block kgrid_Monkhorst_Pack
Mk(1,1) 0 0 dk(1)
0 Mk(2,2) 0 dk(2)
0 0 Mk(3,3) dk(3)
%endblock kgrid_Monkhorst_Pack
In my mind, in all the tutorials or the sample fdf files found on this
list, all of them use the diagonal matrix form as the
kgrid_Monkhorst_Pack dataset.
Any hints on this?
Regards.
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
